N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase ID: 859350
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c1(C(=O)N(CC2CCN(Cc3c(OC)cccc3)CC2)CC(C)C)ncn[nH]1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)CN(C(=O)c1ncn[nH]1)CC(C)C
• InChI: InChI=1S/C21H31N5O2/c1-16(2)12-26(21(27)20-22-15-23-24-20)13-17-8-10-25(11-9-17)14-18-6-4-5-7-19(18)28-3/h4-7,15-17H,8-14H2,1-3H3,(H,22,23,24)
• InChIKey: KJMZSZCOWRKWEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-methoxyphenyl)methyl]piperidin-4-yl}methyl)-N-(2-methylpropyl)-2H-1,2,4-triazole-3-carboxamide
• Synonyms: N-isobutyl-N-{[1-(2-methoxybenzyl)piperidin-4-yl]methyl}-1H-1,2,4-triazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.16257
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.0492903
• LogD (pH = 7.4): 0.7585211
• Log P: 0.7119697
• Molar Refractivity: 112.3576 cm^3
• Polarizability: 42.266518 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.97
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 8